1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one

C24H31F3N6O2 — CID 169102746

IUPAC1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1
InChIInChI=1S/C24H31F3N6O2/c1-23(2,35)21(34)33-10-9-14-11-18(6-3-15(14)13-33)31-22-29-12-19(24(25,26)27)20(32-22)30-17-7-4-16(28)5-8-17/h3,6,11-12,16-17,35H,4-5,7-10,13,28H2,1-2H3,(H2,29,30,31,32)
InChIKeyWKRSQWJVMBRBPZ-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.58
Rot. Bonds5

About 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one

1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 169102746) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID169102746
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1
InChIInChI=1S/C24H31F3N6O2/c1-23(2,35)21(34)33-10-9-14-11-18(6-3-15(14)13-33)31-22-29-12-19(24(25,26)27)20(32-22)30-17-7-4-16(28)5-8-17/h3,6,11-12,16-17,35H,4-5,7-10,13,28H2,1-2H3,(H2,29,30,31,32)
InChIKeyWKRSQWJVMBRBPZ-UHFFFAOYSA-N
XLogP3.58
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one (CID 169102746) is 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1.
What is the InChIKey of 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is WKRSQWJVMBRBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-23(2,35)21(34)33-10-9-14-11-18(6-3-15(14)13-33)31-22-29-12-19(24(25,26)27)20(32-22)30-17-7-4-16(28)5-8-17/h3,6,11-12,16-17,35H,4-5,7-10,13,28H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one?
1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 492.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 169102746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).